Vibrational Frequencies calculated at QCISD/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1845 |
1757 |
136.98 |
|
|
|
| 2 |
A1 |
1064 |
1013 |
163.74 |
|
|
|
| 3 |
A1 |
631 |
600 |
2.83 |
|
|
|
| 4 |
A1 |
441 |
420 |
1.14 |
|
|
|
| 5 |
A1 |
267 |
254 |
0.09 |
|
|
|
| 6 |
A2 |
158 |
150 |
0.00 |
|
|
|
| 7 |
B1 |
582 |
554 |
10.83 |
|
|
|
| 8 |
B1 |
333 |
317 |
0.10 |
|
|
|
| 9 |
B2 |
1394 |
1328 |
124.01 |
|
|
|
| 10 |
B2 |
1033 |
984 |
111.22 |
|
|
|
| 11 |
B2 |
465 |
443 |
0.43 |
|
|
|
| 12 |
B2 |
192 |
182 |
2.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4201.2 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4000.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.